butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate

C19H30N2O7 — CID 21312570

IUPACbutyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
SMILESCCCCOC(=O)CCCN1C(=O)C(=O)N(CCCC(=O)OCCCC)C1=O
InChIInChI=1S/C19H30N2O7/c1-3-5-13-27-15(22)9-7-11-20-17(24)18(25)21(19(20)26)12-8-10-16(23)28-14-6-4-2/h3-14H2,1-2H3
InChIKeyROALZUJYNQVGDX-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.02
Rot. Bonds14

About butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate

butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate (PubChem CID 21312570) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namebutyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
PubChem CID21312570
Molecular FormulaC19H30N2O7
Molecular Weight398.46 g/mol
Exact Mass398.21
IUPAC Namebutyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
SMILESCCCCOC(=O)CCCN1C(=O)C(=O)N(CCCC(=O)OCCCC)C1=O
InChIInChI=1S/C19H30N2O7/c1-3-5-13-27-15(22)9-7-11-20-17(24)18(25)21(19(20)26)12-8-10-16(23)28-14-6-4-2/h3-14H2,1-2H3
InChIKeyROALZUJYNQVGDX-UHFFFAOYSA-N
XLogP2.02
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

4-(3-Methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid
CID 4962436
Methyl 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 43215732
Ethyl 2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetate
CID 15096136
Tert-butyl 4-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 19609840
Methyl 4-[3-(4-methoxy-4-oxobutyl)-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]butanoate
CID 21312561
Methyl 4-[3-(4-methoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate
CID 21312566
Ethyl 4-[3-(3-bromopropyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butanoate
CID 21911026
Ethyl 4-[3-[[3-(4-ethoxy-4-oxobutyl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]butanoate
CID 22764389
Ethyl 3-(3-methyl-2,4-dioxoimidazolidin-1-yl)propanoate
CID 58667873
Ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate
CID 69290363
Ethyl 4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 69697771
2-Methylpropyl 4-[3-(2-amino-2-oxoethyl)-2-hydroxy-4-oxo-2-propylimidazolidin-1-yl]butanoate
CID 70435793

Frequently Asked Questions

What is the IUPAC name of butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
The IUPAC name of butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate (CID 21312570) is butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate.
What is the SMILES notation for butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
The canonical SMILES for butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate is CCCCOC(=O)CCCN1C(=O)C(=O)N(CCCC(=O)OCCCC)C1=O.
What is the InChIKey of butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
The InChIKey is ROALZUJYNQVGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O7/c1-3-5-13-27-15(22)9-7-11-20-17(24)18(25)21(19(20)26)12-8-10-16(23)28-14-6-4-2/h3-14H2,1-2H3.
What are the key properties of butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate?
butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate has a molecular weight of 398.46 g/mol, XLogP of 2.02, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[3-(4-butoxy-4-oxobutyl)-2,4,5-trioxoimidazolidin-1-yl]butanoate is sourced from PubChem (CID 21312570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).